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Chemical ID: 3853893

COCCn1c(nnc1SCC(=O)Nc2ccc(cc2)OC)c3ccc(cc3)OC

Chemical ID:

3853893

Name [?]:

2-[[4-(2-methoxyethyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)-acetamide

SMILES [?]:

COCCn1c(nnc1SCC(=O)Nc2ccc(cc2)OC)c3ccc(cc3)OC

InChi [?]:

InChI=1/C21H24N4O4S/c1-27-13-12-25-20(15-4-8-17(28-2)9-5-15)23-24-21(25)30-14-19(26)22-16-6-10-18(29-3)11-7-16/h4-11H,12-14H2,1-3H3,(H,22,26)

InChi Info:

AuxInfo=1/1/N:1,30,22,24,28,16,20,25,27,17,19,4,3,11,23,15,26,18,12,6,9,14,7,8,5,13,2,29,21,10/E:(4,5)(6,7)(8,9)(10,11)/rA:30nCOCCNCNNCSCCONCCCCCCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s9;s10;s11;d12;s12;s14;s15;d16;s17;d18;d15s19;s18;s21;s6;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₄O₄S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	10.158
Area:	675.988
Solvation:	-6.74173
Coulombic:	-54.8847

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	428.506
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.17
LogP (Chemaxon):	2.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value